2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile

C14H18BrN3 — CID 114881241

IUPAC2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile
SMILESCC(CNc1cccc(Br)c1C#N)N1CCCC1
InChIInChI=1S/C14H18BrN3/c1-11(18-7-2-3-8-18)10-17-14-6-4-5-13(15)12(14)9-16/h4-6,11,17H,2-3,7-8,10H2,1H3
InChIKeyKZHUPVWWOBDMTB-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.22
Rot. Bonds4

About 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile

2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile (PubChem CID 114881241) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile
PubChem CID114881241
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile
SMILESCC(CNc1cccc(Br)c1C#N)N1CCCC1
InChIInChI=1S/C14H18BrN3/c1-11(18-7-2-3-8-18)10-17-14-6-4-5-13(15)12(14)9-16/h4-6,11,17H,2-3,7-8,10H2,1H3
InChIKeyKZHUPVWWOBDMTB-UHFFFAOYSA-N
XLogP3.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 82797280
2-bromo-6-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 107153383
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 114881397
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 114884515
2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024686
2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile
CID 114880605
3-(2-pyrrolidin-1-ylpropylamino)pyridine-4-carbonitrile
CID 114287768
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527
3-(3-bromo-2-cyanoanilino)-2-methoxypropanoic acid
CID 106108553
3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 63093620
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile?
The IUPAC name of 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile (CID 114881241) is 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile?
The canonical SMILES for 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile is CC(CNc1cccc(Br)c1C#N)N1CCCC1.
What is the InChIKey of 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile?
The InChIKey is KZHUPVWWOBDMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11(18-7-2-3-8-18)10-17-14-6-4-5-13(15)12(14)9-16/h4-6,11,17H,2-3,7-8,10H2,1H3.
What are the key properties of 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile?
2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 114881241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).